[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C18H16FNO5 — CID 2394109

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)ccc1O
InChIInChI=1S/C18H16FNO5/c1-24-16-9-12(5-7-15(16)21)6-8-18(23)25-11-17(22)20-14-4-2-3-13(19)10-14/h2-10,21H,11H2,1H3,(H,20,22)/b8-6+
InChIKeySLPDODSWQCZQJC-SOFGYWHQSA-N
MW345.33 g/mol
LogP2.73
Rot. Bonds6

About [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2394109) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2394109
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)ccc1O
InChIInChI=1S/C18H16FNO5/c1-24-16-9-12(5-7-15(16)21)6-8-18(23)25-11-17(22)20-14-4-2-3-13(19)10-14/h2-10,21H,11H2,1H3,(H,20,22)/b8-6+
InChIKeySLPDODSWQCZQJC-SOFGYWHQSA-N
XLogP2.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2394109) is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)ccc1O.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is SLPDODSWQCZQJC-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-24-16-9-12(5-7-15(16)21)6-8-18(23)25-11-17(22)20-14-4-2-3-13(19)10-14/h2-10,21H,11H2,1H3,(H,20,22)/b8-6+.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 345.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2394109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).